2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione

C17H22N2O3 — CID 111442706

IUPAC2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCC(CO)C1
InChIInChI=1S/C17H22N2O3/c20-12-13-7-10-18(11-13)8-3-4-9-19-16(21)14-5-1-2-6-15(14)17(19)22/h1-2,5-6,13,20H,3-4,7-12H2
InChIKeySHIMPCSYWGHHIM-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.38
Rot. Bonds6

About 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione

2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 111442706) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID111442706
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCC(CO)C1
InChIInChI=1S/C17H22N2O3/c20-12-13-7-10-18(11-13)8-3-4-9-19-16(21)14-5-1-2-6-15(14)17(19)22/h1-2,5-6,13,20H,3-4,7-12H2
InChIKeySHIMPCSYWGHHIM-UHFFFAOYSA-N
XLogP1.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-fluoropyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 175208589
2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110294886
tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
CID 54209894
[(3S)-1-(4-phenylbutyl)pyrrolidin-3-yl]methanol
CID 129380566
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 78963607
2-[2-(3-aminopyrrolidin-1-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 119917686
2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]isoindole-1,3-dione
CID 62918343
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(4-aminopiperidin-1-yl)ethyl]isoindole-1,3-dione;dihydrochloride
CID 127021054
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-one
CID 112571405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione (CID 111442706) is 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCC(CO)C1.
What is the InChIKey of 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is SHIMPCSYWGHHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-12-13-7-10-18(11-13)8-3-4-9-19-16(21)14-5-1-2-6-15(14)17(19)22/h1-2,5-6,13,20H,3-4,7-12H2.
What are the key properties of 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 302.37 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 111442706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).